methyl 6-(2-{[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate

• ChemBase ID: 657227
• Molecular Formular: C29H28N4O4
• Molecular Mass: 496.55702
• Monoisotopic Mass: 496.2110554
• SMILES: n1(nc(c(c1C)CC(=O)NCC1Oc2c(c3ncc(C(=O)OC)cc3)cccc2C1)C)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C29H28N4O4/c1-18-25(19(2)33(32-18)22-9-5-4-6-10-22)15-27(34)31-17-23-14-20-8-7-11-24(28(20)37-23)26-13-12-21(16-30-26)29(35)36-3/h4-13,16,23H,14-15,17H2,1-3H3,(H,31,34)
• InChIKey: QLKYRCWWQAQIEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(2-{[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(2-{[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• Synonyms: methyl 6-[2-({[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]nicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.243446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0060453
• LogD (pH = 7.4): 4.00705
• Log P: 4.007063
• Molar Refractivity: 140.352 cm^3
• Polarizability: 55.364292 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.21
• LOG S: -7.91
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 7